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CHEMBLOCK-ZINC04558405

 MMsINC code: MMs00557092
Type: Ionized
Formula: C16H12N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCc2c(cccc2)C1C(=O)[O-]
InChI:   InChI=1/C16H13N3O4S2/c20-16(21)15-11-5-2-1-4-10(11)8-9-19(15)25(22,23)13-7-3-6-12-14(13)18-24-17-12/h1-7,15H,8-9H2,(H,20,21)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.01625  SlogP: 0.82477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133233  Sterimol/B1: 3.03998  Sterimol/B2: 4.34163  Sterimol/B3: 5.3509
  Sterimol/B4: 5.52868  Sterimol/L: 14.2041 
 
 Surface and Volume Properties
  Accessible surface: 519.169  Positive charged surface: 271.446  Negative charged surface: 247.723  Volume: 305.5
  Hydrophobic surface: 314.892  Hydrophilic surface: 204.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00557091
CHEMBLOCK-ZINC04558405